Crystallography Open Database

Information card for entry 7709476

Preview

Coordinates	7709476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Br F6 N6 Ni P
Calculated formula	C27 H22 Br F6 N6 Ni P
SMILES	Br[Ni]123[n]4c(cccc4)CN4c5c(N(C=24)CN2c4c(N(Cc6[n]1cccc6)C=32)cccc4)cccc5.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Stepwise synthesis and catalysis in C-S cross-coupling of pyridine-functionalized N-heterocyclic carbene nickel (II) complexes by mechanochemistry
Authors of publication	Cui, Xiaoxiao; Hao, Xiujia; Guo, Fang
Journal of publication	Dalton Transactions
Year of publication	2022
a	8.4515 ± 0.0004 Å
b	12.4422 ± 0.0006 Å
c	12.7049 ± 0.0007 Å
α	95.299 ± 0.002°
β	91.357 ± 0.002°
γ	96.987 ± 0.002°
Cell volume	1319.57 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272941 (current)	2022-02-12	cif/ Adding structures of 7709474, 7709475, 7709476, 7709477 via cif-deposit CGI script.	7709476.cif